tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate

C31H41NO4 — CID 138981177

IUPACtert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate
SMILESC=CCCC[C@H](C(=O)OC(C)(C)C)[C@H](/C=C/C)N(C(=O)OCc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C31H41NO4/c1-7-9-12-22-27(29(33)36-31(4,5)6)28(17-8-2)32(24(3)26-20-15-11-16-21-26)30(34)35-23-25-18-13-10-14-19-25/h7-8,10-11,13-21,24,27-28H,1,9,12,22-23H2,2-6H3/b17-8+/t24-,27-,28-/m0/s1
InChIKeyZKXJYLFOOBFTEY-JLIXRFAVSA-N
MW491.67 g/mol
LogP7.65
Rot. Bonds12

About tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate

tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate (PubChem CID 138981177) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate
PubChem CID138981177
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Nametert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate
SMILESC=CCCC[C@H](C(=O)OC(C)(C)C)[C@H](/C=C/C)N(C(=O)OCc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C31H41NO4/c1-7-9-12-22-27(29(33)36-31(4,5)6)28(17-8-2)32(24(3)26-20-15-11-16-21-26)30(34)35-23-25-18-13-10-14-19-25/h7-8,10-11,13-21,24,27-28H,1,9,12,22-23H2,2-6H3/b17-8+/t24-,27-,28-/m0/s1
InChIKeyZKXJYLFOOBFTEY-JLIXRFAVSA-N
XLogP7.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 981230
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CID 4533742
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
CID 14182310
benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate
CID 44523470
3-{[(Benzyloxy)carbonyl]amino}-3-phenylpropanoic acid
CID 304273
1,1-Dimethylethyl (2S,3R)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981225
Ethyl 2-methyl-3,5-diphenyl-2,3-dihydro-4-isoxazolecarboxylate
CID 4999266
tert-Butyl (2R)-{[(benzyloxy)carbonyl]amino}(phenyl)acetate
CID 42628242
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate
CID 44534575
Piperidin-4-axial-ol, 1,3-equatorial-dimethyl-2-equatorial,4-equatorial-diphenyl-, propionate (ester), hydrochloride
CID 3039184
N-(3-(Benzoyloxy)-1-methylbutyl)-N-methylbenzamide
CID 90020922

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate?
The IUPAC name of tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate (CID 138981177) is tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate.
What is the SMILES notation for tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate?
The canonical SMILES for tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate is C=CCCC[C@H](C(=O)OC(C)(C)C)[C@H](/C=C/C)N(C(=O)OCc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate?
The InChIKey is ZKXJYLFOOBFTEY-JLIXRFAVSA-N. The full InChI is InChI=1S/C31H41NO4/c1-7-9-12-22-27(29(33)36-31(4,5)6)28(17-8-2)32(24(3)26-20-15-11-16-21-26)30(34)35-23-25-18-13-10-14-19-25/h7-8,10-11,13-21,24,27-28H,1,9,12,22-23H2,2-6H3/b17-8+/t24-,27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate?
tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate has a molecular weight of 491.67 g/mol, XLogP of 7.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate is sourced from PubChem (CID 138981177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).